9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole

C44H31N3S — CID 144601362

IUPAC9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole
SMILESC1=C(c2cccc3c2sc2c4ccccc4ccc32)NC(n2c3ccccc3c3ccc(-c4ccccc4)cc32)NC1c1ccccc1
InChIInChI=1S/C44H31N3S/c1-3-12-28(13-4-1)31-23-24-34-33-18-9-10-21-40(33)47(41(34)26-31)44-45-38(30-15-5-2-6-16-30)27-39(46-44)37-20-11-19-35-36-25-22-29-14-7-8-17-32(29)42(36)48-43(35)37/h1-27,38,44-46H
InChIKeyPTCKTCXDCBHCOE-UHFFFAOYSA-N
MW633.82 g/mol
LogP11.41
Rot. Bonds4

About 9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole

9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole (PubChem CID 144601362) has the molecular formula C44H31N3S and a molecular weight of 633.82 g/mol. Its IUPAC name is 9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole.

Molecular Properties

Compound Name9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole
PubChem CID144601362
Molecular FormulaC44H31N3S
Molecular Weight633.82 g/mol
Exact Mass633.22
IUPAC Name9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole
SMILESC1=C(c2cccc3c2sc2c4ccccc4ccc32)NC(n2c3ccccc3c3ccc(-c4ccccc4)cc32)NC1c1ccccc1
InChIInChI=1S/C44H31N3S/c1-3-12-28(13-4-1)31-23-24-34-33-18-9-10-21-40(33)47(41(34)26-31)44-45-38(30-15-5-2-6-16-30)27-39(46-44)37-20-11-19-35-36-25-22-29-14-7-8-17-32(29)42(36)48-43(35)37/h1-27,38,44-46H
InChIKeyPTCKTCXDCBHCOE-UHFFFAOYSA-N
XLogP11.41
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 511.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine
CID 126517851
2-benzo[a]anthracen-7-yl-4-phenyl-6-[2-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidine
CID 167252224
N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 150047610
9-[2-[4-(3-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 172500143
10-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122425736
2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole
CID 163842912
10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole
CID 118616658
9-[6-(3-triphenylen-2-ylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]carbazole
CID 122697540
10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118616636
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-9-phenylcarbazol-2-amine
CID 177122369
6-benzo[a]anthracen-7-yl-2-phenyl-4-(3-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250119
5-(6-dibenzothiophen-4-yl-1,2-dihydropyrimidin-2-yl)-3-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 90077216

Frequently Asked Questions

What is the IUPAC name of 9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole?
The IUPAC name of 9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole (CID 144601362) is 9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole.
What is the SMILES notation for 9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole?
The canonical SMILES for 9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole is C1=C(c2cccc3c2sc2c4ccccc4ccc32)NC(n2c3ccccc3c3ccc(-c4ccccc4)cc32)NC1c1ccccc1.
What is the InChIKey of 9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole?
The InChIKey is PTCKTCXDCBHCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3S/c1-3-12-28(13-4-1)31-23-24-34-33-18-9-10-21-40(33)47(41(34)26-31)44-45-38(30-15-5-2-6-16-30)27-39(46-44)37-20-11-19-35-36-25-22-29-14-7-8-17-32(29)42(36)48-43(35)37/h1-27,38,44-46H.
What are the key properties of 9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole?
9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole has a molecular weight of 633.82 g/mol, XLogP of 11.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-naphtho[1,2-b][1]benzothiol-10-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenylcarbazole is sourced from PubChem (CID 144601362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).